MMsINC Database Search


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MMsINC code: MMs02156436

Type: Neutral
Formula: C₂₀H₂₀O

SMILES:

O=C/1c2c(CC\C\1=C/c1ccc(cc1)C(C)C)cccc2

InChI:

InChI=1/C20H20O/c1-14(2)16-9-7-15(8-10-16)13-18-12-11-17-5-3-4-6-19(17)20(18)21/h3-10,13-14H,11-12H2,1-2H3/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1444 kcal/mol

Physical Properties
Molecular Weight: 276.379 g/mol	logS: -5.8567	SlogP: 5.02247	Reactive groups: 1

Topological Properties
Globularity: 0.0509842	Sterimol/B1: 2.42361	Sterimol/B2: 3.07256	Sterimol/B3: 3.74934
Sterimol/B4: 6.06878	Sterimol/L: 16.9718

Surface and Volume Properties
Accessible surface: 538.065	Positive charged surface: 325.076	Negative charged surface: 212.989	Volume: 293
Hydrophobic surface: 462.398	Hydrophilic surface: 75.667

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.